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ALFAAESAR-ZINC01841096

 MMsINC code: MMs00022185
Type: Neutral
Formula: C8H8O3S
SMILES:   S(O)(=O)(=O)c1ccc(cc1)C=C
InChI:   InChI=1/C8H8O3S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h2-6H,1H2,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.215 g/mol  logS: -2.53164  SlogP: 1.0106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307888  Sterimol/B1: 2.79364  Sterimol/B2: 2.80613  Sterimol/B3: 2.9964
  Sterimol/B4: 4.49757  Sterimol/L: 12.1035 
 
 Surface and Volume Properties
  Accessible surface: 355.692  Positive charged surface: 146.894  Negative charged surface: 208.798  Volume: 156.125
  Hydrophobic surface: 198.974  Hydrophilic surface: 156.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00022186
ALFAAESAR-ZINC01841096